1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C16H20BFN2O3 — CID 150893259

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1F
InChIInChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)11-9-19-20(10-11)12-6-7-14(21-5)13(18)8-12/h6-10H,1-5H3
InChIKeyKYLPIQYRCMQUGV-UHFFFAOYSA-N
MW318.16 g/mol
LogP2.32
Rot. Bonds3

About 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 150893259) has the molecular formula C16H20BFN2O3 and a molecular weight of 318.16 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID150893259
Molecular FormulaC16H20BFN2O3
Molecular Weight318.16 g/mol
Exact Mass318.16
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCOc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1F
InChIInChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)11-9-19-20(10-11)12-6-7-14(21-5)13(18)8-12/h6-10H,1-5H3
InChIKeyKYLPIQYRCMQUGV-UHFFFAOYSA-N
XLogP2.32
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-Methoxy-2-(1H-pyrazol-1-yl)phenyl]boronic acid
CID 45791109
1-(4-Methoxyphenyl)-1H-pyrazole
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3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 16189228
4-[(2-fluorophenoxy)methyl]-1-phenyl-1H-pyrazole
CID 801070
1-(4-Methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 67120062
1-(4-methoxyphenyl)-1H-pyrazol-4-ol
CID 12901081
1-methyl-3-((4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy)methyl)-1H-pyrazole
CID 137951739
3-Ethoxy-1-[4-(trifluoromethoxy)phenyl]pyrazole
CID 134373203
N-{(E)-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-4-methoxyaniline
CID 1079582
1-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 1505420
[1-(4-methoxyphenyl)-1H-pyrazol-3-yl]methanamine hydrochloride
CID 45792003
3-(Trifluoromethyl)-1-(4-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 42638872

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 150893259) is 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is COc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is KYLPIQYRCMQUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O3/c1-15(2)16(3,4)23-17(22-15)11-9-19-20(10-11)12-6-7-14(21-5)13(18)8-12/h6-10H,1-5H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 318.16 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 150893259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).